Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
11.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.76, Jaccard 0.65, H-bond role recall 0.45
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
53% of hydrophobic surface appears solvent-exposed (9/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.229 kcal/mol/HA)
✓ Good fit quality (FQ -11.02)
✓ Strong H-bond network (12 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Moderate strain (11.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-29.501
kcal/mol
LE
-1.229
kcal/mol/HA
Fit Quality
-11.02
FQ (Leeson)
HAC
24
heavy atoms
MW
338
Da
LogP
3.36
cLogP
Interaction summary
HB 12
HY 4
PI 2
CLASH 3
⚠ Exposure 52%
Interaction summary
HB 12
HY 4
PI 2
CLASH 3
⚠ Exposure 52%
Partial hydrophobic solvent exposure
53% of hydrophobic surface appears solvent-exposed (9/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17
Buried (contacted) 8
Exposed 9
LogP 3.36
H-bonds 12
Exposed fragments:
phenyl (2/5 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 2.704 | Score | -29.501 |
|---|---|---|---|
| Inter norm | -1.089 | Intra norm | -0.140 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 12 |
| Artifact reason | geometry warning; 10 clashes; 1 protein clash | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
ASP44
CYS72
GLY73
HIS105
HIS14
HIS141
SER46
THR45
THR74
TYR49
| ||
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 13 | Native recall | 0.76 |
| Jaccard | 0.65 | RMSD | - |
| HB strict | 7 | Strict recall | 0.54 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| HB same residue | 5 | HB residue recall | 0.45 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 114 | 1.5860172937477603 | -1.21455 | -24.4039 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 97 | 1.8505603394551924 | -1.16929 | -25.4341 | 9 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 93 | 2.19739498584036 | -1.11561 | -31.8453 | 8 | 15 | 5 | 0.29 | 0.18 | - | no | Open |
| 70 | 2.7036207493563826 | -1.08888 | -29.501 | 12 | 16 | 13 | 0.76 | 0.45 | - | no | Current |
| 157 | 3.4093172975048245 | -0.908923 | -21.6596 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 118 | 3.6102345461159344 | -1.03637 | -23.389 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-29.501kcal/mol
Ligand efficiency (LE)
-1.2292kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.016
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
337.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.36
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
95.49kcal/mol
Minimised FF energy
84.20kcal/mol
SASA & burial
✓ computed
SASA (unbound)
573.7Ų
Total solvent-accessible surface area of free ligand
BSA total
457.9Ų
Buried surface area upon binding
BSA apolar
372.4Ų
Hydrophobic contacts buried
BSA polar
85.4Ų
Polar contacts buried
Fraction buried
79.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2216.3Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
688.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)